#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003987.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9003987
_chemical_name 'Sillimanite'
loop_
_publ_author_name
'Burt J B'
'Ross N L'
'Angel R J'
'Koch M'
_journal_name_full "American Mineralogist"
_journal_volume 91
_journal_year 2006
_journal_page_first 319
_journal_page_last 326
_publ_section_title
;
 Equations of state and structures of andalusite
 to 9.8 GPa and sillimanite to 8.5 GPa
 Locality: Okkamitiya Sabaragamuiwa province, Sri Lanka
 Sample: P = 4.144 GPa
;
_chemical_formula_sum 'Al2 Si O5'
_cell_length_a 7.42183
_cell_length_b 7.5868
_cell_length_c 5.74298
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 323.375
_symmetry_space_group_name_H-M 'P b n m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Al1   0.00000   0.00000   0.00000   0.00519
Al2   0.14110   0.34100   0.25000   0.00595
Si   0.15455   0.33770   0.75000   0.00557
OA   0.36290   0.40800   0.75000   0.00519
OB   0.35560   0.43640   0.25000   0.00608
OC   0.47470   0.00510   0.75000   0.01229
OD   0.12670   0.21940   0.51540   0.00747